Ilaria Ciofini
Orcid: 0000-0002-5391-4522
According to our database1,
Ilaria Ciofini
authored at least 20 papers
between 2008 and 2023.
Collaborative distances:
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Bibliography
2023
Concerted versus stepwise proton transfer reactions in the [2, 2′-bipyridyl]-3-3′-diol molecule: A static and dynamic ab-initio investigation.
J. Comput. Chem., 2023
2022
Modeling the spectral properties of poly(x-phenylenediamine) conducting polymers using a combined TD-DFT and electrostatic embedding approach.
J. Comput. Chem., 2022
Following the density evolution using real time density functional theory and density based indexes: Application to model push-pull molecules.
J. Comput. Chem., 2022
2021
A combined Monte Carlo/DFT approach to simulate UV-vis spectra of molecules and aggregates: Merocyanine dyes as a case study.
J. Comput. Chem., 2021
Modeling UV-Vis spectra of low dimensional materials using electrostatic embedding: The case of CdSe.
J. Comput. Chem., 2021
Assessing challenging intra- and inter-molecular charge-transfer excitations energies with double-hybrid density functionals.
J. Comput. Chem., 2021
2020
Improving the heterointerface in hybrid organic-inorganic perovskite solar cells by surface engineering: Insights from periodic hybrid density functional theory calculations.
J. Comput. Chem., 2020
An electron density based analysis to establish the electronic adiabaticity of proton coupled electron transfer reactions.
J. Comput. Chem., 2020
Double hybrids and time-dependent density functional theory: An implementation and benchmark on charge transfer excited states.
J. Comput. Chem., 2020
2019
Photophysical properties of fluorescent imaging biological probes of nucleic acids: SAC-CI and TD-DFT Study.
J. Comput. Chem., 2019
J. Comput. Chem., 2019
J. Comput. Chem., 2019
2018
How are the charge transfer descriptors affected by the quality of the underpinning electronic density?
J. Comput. Chem., 2018
2017
J. Comput. Chem., 2017
Comparing the performance of TD-DFT and SAC-CI methods in the description of excited states potential energy surfaces: An excited state proton transfer reaction as case study.
J. Comput. Chem., 2017
2016
Modeling emission features of salicylidene aniline molecular crystals: A QM/QM' approach.
J. Comput. Chem., 2016
2013
Chemically intuitive indices for charge-transfer excitation based on SAC-CI and TD-DFT calculations.
J. Comput. Chem., 2013
2008
Revisiting the relationship between the bond length alternation and the first hyperpolarizability with range-separated hybrid functionals.
J. Comput. Chem., 2008